ContaminantDB: Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:34:06 UTC

Update Date

2016-11-09 01:14:20 UTC

Accession Number

CHEM011175

Identification

Common Name

Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
p-SESA	MeSH
4-((2-Sulfatoethyl)sulfonyl)aniline	MeSH
p-(beta-Sulphato-ethyl-sulfonyl)aniline	MeSH

Chemical Formula

C₈H₁₁NO₆S₂

Average Molecular Mass

281.300 g/mol

Monoisotopic Mass

281.003 g/mol

CAS Registry Number

2494-89-5

IUPAC Name

[2-(4-aminobenzenesulfonyl)ethoxy]sulfonic acid

Traditional Name

2-(4-aminobenzenesulfonyl)ethoxysulfonic acid

SMILES

NC1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O

InChI Identifier

InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)

InChI Key

IALORYHODRVWKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfonylanilines. Sulfonylanilines are compounds containing an aniline moiety, which is para-substituted by a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Sulfonylanilines

Alternative Parents

Substituents

Sulfonylaniline
Benzenesulfonyl group
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Sulfonyl
Sulfone
Organonitrogen compound
Amine
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.9 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-0.73	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.55 m³·mol⁻¹	ChemAxon
Polarizability	25.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06si-1690000000-b192601cde31898ef439	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-2950000000-60a5dec31440bdd41922	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-9500000000-6921df569eb4d0cadd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-1890000000-db948735817131b5ac8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4920000000-b8bfbd7863c4cc215105	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9300000000-2f93cd03f451353bab30	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

75615

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester) (CHEM011175)

Structure for CHEM011175: Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)